[QE-users] pp.x does not seem to finish

[Pietro Delugas]

sorry I thought the execution of PW went fine.

It seems you have compiled the program for serial execution and then 
linked to parallel libraries.

you should configure for parallel execution and recompile the codes.

if it doesn't work, could you send me the make.inc file for checking  ?

Pietro


On 22/10/20 10:16, Thanh-Nam Huynh wrote:
> Dear Pietro and Marcelo Albuquerque,
>
> I followed your instructions and the job has done greatly. However. 
> there is something weird in the output file. When I set 
> OMP_NUM_THREADS=64 and ran
> mpirun -np 2 ...
> in the output, the first lines were printed out twice.
> Meanwhile, when I set OMP_NUM_THREADS=1 and ran
> mpirun -np 40 ...
> every line was printed out 40 times in the output file.
> Something like this:
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     1934.7 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2017.0 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2027.3 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2062.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2062.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2069.4 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2070.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2089.3 secs
>
> I am not sure whether it affects the calculation time (I think it 
> may), but it is really annoying. Do you have any idea about this 
> problem and how to solve it? Thank you very much!
> -- 
> *Huynh Thanh-Nam*
> Department of Materials Science and Engineering, Chungnam National 
> University
> Yuseong-gu, Daejeon 34134, Korea
> Tel: (+82) 010 5719 1521
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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